4.7 Review

Density functional localized orbital corrections for transition metals

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Multidisciplinary

Benchmarking approximate density functional theory for s/d excitation energies in 3d transition metal cations

Nathan E. Schultz et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)

Review Chemistry, Physical

Quantitative computational thermochemistry of transition metal species

Nathan J. DeYonker et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

Review Chemistry, Physical

Spin-forbidden ligand binding to the ferrous-heme group: Ab initio and DFT studies

Nikki Strickland et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2007)

Article Chemistry, Physical

Performance of density functionals for first row transition metal systems

Kasper P. Jensen et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Biochemistry & Molecular Biology

The performance of hybrid DFT for mechanisms involving transition metal complexes in enzymes

Per E. M. Siegbahn

JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY (2006)

Article Biochemistry & Molecular Biology

Just how good is DFT?

Abhik Ghosh

JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY (2006)

Article Chemistry, Physical

Comparative assessment of density functional methods for 3d transition-metal chemistry

Yan Zhao et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Review Chemistry, Physical

Density functionals for inorganometallic and organometallic chemistry

NE Schultz et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2005)

Review Chemistry, Multidisciplinary

Benchmarking approximate density functional theory.: I.: s/d excitation energies in 3d transition metal cations

MC Holthausen

JOURNAL OF COMPUTATIONAL CHEMISTRY (2005)

Article Chemistry, Physical

Periodic table of 3d-metal dimers and their ions

GL Gutsev et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Article Chemistry, Physical

Gaussian basis sets of quadruple zeta valence quality for atoms H-Kr

F Weigend et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Chemistry, Physical

An improved 6-31G* basis set for first-row transition metals

AV Mitin et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Chemistry, Physical

Theoretical study of first-row transition metal oxide cations

Y Nakao et al.

JOURNAL OF CHEMICAL PHYSICS (2001)

Article Chemistry, Physical

Homonuclear 3d transition-metal diatomics:: A systematic density functional theory study

CJ Barden et al.

JOURNAL OF CHEMICAL PHYSICS (2000)

Article Chemistry, Physical

Assessment of Gaussian-3 and density functional theories for a larger experimental test set

LA Curtiss et al.

JOURNAL OF CHEMICAL PHYSICS (2000)

Article Chemistry, Multidisciplinary

Large scale ab initio quantum chemical calculation of the intermediates in the soluble methane monooxygenase catalytic cycle

BD Dunietz et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2000)

Article Chemistry, Physical

An investigation of density functionals: The first-row transition metal dimer calculations

S Yanagisawa et al.

JOURNAL OF CHEMICAL PHYSICS (2000)